[difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene

C14H18F2O2S — CID 163297731

IUPAC[difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene
SMILESCC1CCCCC1C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18F2O2S/c1-11-7-5-6-10-13(11)14(15,16)19(17,18)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyQDSHEBGHAJMZNN-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.88
Rot. Bonds3

About [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene

[difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene (PubChem CID 163297731) has the molecular formula C14H18F2O2S and a molecular weight of 288.36 g/mol. Its IUPAC name is [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene.

Molecular Properties

Compound Name[difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene
PubChem CID163297731
Molecular FormulaC14H18F2O2S
Molecular Weight288.36 g/mol
Exact Mass288.10
IUPAC Name[difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene
SMILESCC1CCCCC1C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18F2O2S/c1-11-7-5-6-10-13(11)14(15,16)19(17,18)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyQDSHEBGHAJMZNN-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

p,p'-Dicumylsulfone
CID 93843
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
1-Phenyl-2-(trifluoromethylsulfonyl)benzene
CID 137651171
(Z)-(1-Fluoro-4-phenyl-but-1-ene-1-sulfonyl)-benzene
CID 23237156
[4-(Benzenesulfonyl)-4,4-difluoro-1-phenylbutyl]benzene
CID 12155713
1,1-Difluoropentylphenyl sulfone
CID 12158449
p-Tolyl[4-(trifluoromethyl)phenyl] sulfone
CID 25017943
1-(Benzenesulfonyl)-3-(trifluoromethyl)benzene
CID 70165931
Benzene, dimethyl[(methylphenyl)sulfonyl]-
CID 169028
1-[(E)-2-(4-fluorophenyl)sulfonylethenyl]-2-(trifluoromethyl)benzene
CID 76314565
1-[(E)-2-(benzenesulfonyl)ethenyl]-2-(trifluoromethyl)benzene
CID 76329007

Frequently Asked Questions

What is the IUPAC name of [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene?
The IUPAC name of [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene (CID 163297731) is [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene.
What is the SMILES notation for [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene?
The canonical SMILES for [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene is CC1CCCCC1C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene?
The InChIKey is QDSHEBGHAJMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2S/c1-11-7-5-6-10-13(11)14(15,16)19(17,18)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3.
What are the key properties of [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene?
[difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene has a molecular weight of 288.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(2-methylcyclohexyl)methyl]sulfonylbenzene is sourced from PubChem (CID 163297731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).